sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

C18H15N3NaO9S2+ — CID 135421961

IUPACsodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESCC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1.[Na+]
InChIInChI=1S/C18H15N3O9S2.Na/c1-9(22)19-11-2-4-12(5-3-11)20-21-17-15(32(28,29)30)7-10-6-13(31(25,26)27)8-14(23)16(10)18(17)24;/h2-8,23-24H,1H3,(H,19,22)(H,25,26,27)(H,28,29,30);/q;+1/b21-20+;
InChIKeyKUGJMOBKICDOTA-ANVLNOONSA-N
MW504.45 g/mol
LogP0.12
Rot. Bonds5

About sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (PubChem CID 135421961) has the molecular formula C18H15N3NaO9S2+ and a molecular weight of 504.45 g/mol. Its IUPAC name is sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Namesodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
PubChem CID135421961
Molecular FormulaC18H15N3NaO9S2+
Molecular Weight504.45 g/mol
Exact Mass504.01
IUPAC Namesodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESCC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1.[Na+]
InChIInChI=1S/C18H15N3O9S2.Na/c1-9(22)19-11-2-4-12(5-3-11)20-21-17-15(32(28,29)30)7-10-6-13(31(25,26)27)8-14(23)16(10)18(17)24;/h2-8,23-24H,1H3,(H,19,22)(H,25,26,27)(H,28,29,30);/q;+1/b21-20+;
InChIKeyKUGJMOBKICDOTA-ANVLNOONSA-N
XLogP0.12
TPSA203.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.45
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421847
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
CID 137221871
CID 137221871
CID 156592425
CID 156592425
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid
CID 171384792
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 137175808
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136785035
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (CID 135421961) is sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1.[Na+].
What is the InChIKey of sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is KUGJMOBKICDOTA-ANVLNOONSA-N. The full InChI is InChI=1S/C18H15N3O9S2.Na/c1-9(22)19-11-2-4-12(5-3-11)20-21-17-15(32(28,29)30)7-10-6-13(31(25,26)27)8-14(23)16(10)18(17)24;/h2-8,23-24H,1H3,(H,19,22)(H,25,26,27)(H,28,29,30);/q;+1/b21-20+;.
What are the key properties of sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 504.45 g/mol, XLogP of 0.12, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135421961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).